(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide

C14H12ClFN2O2 — CID 87266058

IUPAC(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccn1Cc1ccc(F)cc1Cl)NO
InChIInChI=1S/C14H12ClFN2O2/c15-13-8-11(16)4-3-10(13)9-18-7-1-2-12(18)5-6-14(19)17-20/h1-8,20H,9H2,(H,17,19)/b6-5+
InChIKeyVBYZQOFMTMADFP-AATRIKPKSA-N
MW294.71 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide (PubChem CID 87266058) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
PubChem CID87266058
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccn1Cc1ccc(F)cc1Cl)NO
InChIInChI=1S/C14H12ClFN2O2/c15-13-8-11(16)4-3-10(13)9-18-7-1-2-12(18)5-6-14(19)17-20/h1-8,20H,9H2,(H,17,19)/b6-5+
InChIKeyVBYZQOFMTMADFP-AATRIKPKSA-N
XLogP2.85
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide (CID 87266058) is (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccn1Cc1ccc(F)cc1Cl)NO.
What is the InChIKey of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide?
The InChIKey is VBYZQOFMTMADFP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-13-8-11(16)4-3-10(13)9-18-7-1-2-12(18)5-6-14(19)17-20/h1-8,20H,9H2,(H,17,19)/b6-5+.
What are the key properties of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide has a molecular weight of 294.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).